3-CYCLOHEXYLMETHYL 5-ETHYL 4-(4-CHLORO-2-ETHYL-1H-IMIDAZOL-5-YL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key RHQCRQWHKLXWGE-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2[nH]c(CC)nc2Cl)C(=O)OCC3CCCCC3)C
InChI
InChI=1S/C23H32ClN3O4/c1-5-16-26-20(21(24)27-16)19-17(22(28)30-6-2)13(3)25-14(4)18(19)23(29)31-12-15-10-8-7-9-11-15/h15,19,25H,5-12H2,1-4H3,(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H32ClN3O4
Molecular Weight 449.97
AlogP 4.18
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 93.31
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- 1.07 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 1.07 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261198
PubChem 11503315
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